1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone

C18H23N3O4 — CID 95340972

IUPAC1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C[C@@H]3CCCCN3C(C)=O)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-12(22)21-9-5-4-6-14(21)11-17-19-18(20-25-17)13-7-8-15(23-2)16(10-13)24-3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m0/s1
InChIKeyREFMVXDYHSJXFS-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone

1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 95340972) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
PubChem CID95340972
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C[C@@H]3CCCCN3C(C)=O)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-12(22)21-9-5-4-6-14(21)11-17-19-18(20-25-17)13-7-8-15(23-2)16(10-13)24-3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m0/s1
InChIKeyREFMVXDYHSJXFS-AWEZNQCLSA-N
XLogP2.70
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 26773043
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
N-(4-acetamidophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931254

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone (CID 95340972) is 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone is COc1ccc(-c2noc(C[C@@H]3CCCCN3C(C)=O)n2)cc1OC.
What is the InChIKey of 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is REFMVXDYHSJXFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(22)21-9-5-4-6-14(21)11-17-19-18(20-25-17)13-7-8-15(23-2)16(10-13)24-3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 345.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).